shnitsel.data.charge_helpers
============================

.. py:module:: shnitsel.data.charge_helpers


Functions
---------

.. autoapisummary::

   shnitsel.data.charge_helpers.guess_molecular_charge


Module Contents
---------------

.. py:function:: guess_molecular_charge(atXYZ_source, max_range_abs = 5)

   Helper function to guess the charge of a system configuration.

   Will attempt to make RDKit generate a molecule with various molecular charges starting with the smallest possible
   absolute values (0) and working upwards to the maximum absolute value of `max_range_abs`.
   It will try both negative and positive values.

   :param atXYZ_source: The source for positional data.
                        Can either be only the positional data as a DataArray or a full (Shnitsel) dataset.
   :type atXYZ_source: xr.DataArray | xr.Dataset | ShnitselDataset | TreeNode[Any, xr.DataArray  |  xr.Dataset  |  ShnitselDataset]
   :param max_range_abs:
   :type max_range_abs: int

   :raises RuntimeError: If no charge that makes the system self-consistent could be found in the range.

   :returns: The charge with the smallest absolute value within the specified range for which `rdkit` returned a self-consistent
             molecular state.
   :rtype: int